Protein/Ligand Preparation for Docking
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- Dominant language
- Python
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Description
This repo is intended to start where `deepchem.dock` left off. It's factored into a separate repo to allow for more flexibility in maintaining a separate codebase that handles issues with docking.
One thing we'll need to get right in this repo is having robust protein/ligand preparation for docking. This is a complex issue with lots of factors to consider. This old DeepChem issue has a good amount of discussion: https://github.com/deepchem/deepchem/issues/368
Let's continue the conversation here.
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